REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gxy_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEEVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.128 177.300 -0.286 0.000 1.155 4 P CA 0.000 62.895 63.100 -0.342 0.000 0.800 4 P CB 0.000 31.356 31.700 -0.574 0.000 0.726 5 L N 2.227 123.222 121.223 -0.380 0.000 2.334 5 L HA 0.566 4.902 4.340 -0.005 0.000 0.275 5 L C 0.504 177.370 176.870 -0.007 0.000 1.036 5 L CA -1.023 53.677 54.840 -0.233 0.000 0.807 5 L CB 1.237 43.039 42.059 -0.428 0.000 1.231 5 L HN 0.288 nan 8.230 nan 0.000 0.438 6 M N 3.550 123.219 119.600 0.116 0.000 2.233 6 M HA 0.390 4.867 4.480 -0.005 0.000 0.355 6 M C -0.301 176.177 176.300 0.297 0.000 1.191 6 M CA -0.386 55.040 55.300 0.210 0.000 1.101 6 M CB 1.200 33.887 32.600 0.145 0.000 1.592 6 M HN 0.406 nan 8.290 nan 0.000 0.461 7 L N 3.483 124.914 121.223 0.348 0.000 2.395 7 L HA 0.296 4.633 4.340 -0.005 0.000 0.269 7 L C 0.152 177.126 176.870 0.174 0.000 1.133 7 L CA -0.085 54.926 54.840 0.285 0.000 0.812 7 L CB 0.721 42.971 42.059 0.318 0.000 1.125 7 L HN 0.768 nan 8.230 nan 0.000 0.452 8 D N -1.320 119.124 120.400 0.072 0.000 3.557 8 D HA 0.114 4.751 4.640 -0.005 0.000 0.331 8 D C 0.217 176.504 176.300 -0.021 0.000 1.442 8 D CA -0.069 53.961 54.000 0.050 0.000 0.971 8 D CB 0.634 41.471 40.800 0.061 0.000 1.423 8 D HN 0.390 nan 8.370 nan 0.000 0.604 9 T N -3.155 111.394 114.554 -0.009 0.000 3.145 9 T HA 0.523 4.869 4.350 -0.005 0.000 0.255 9 T C 0.959 175.643 174.700 -0.027 0.000 1.039 9 T CA 0.292 62.370 62.100 -0.036 0.000 0.928 9 T CB -0.713 68.142 68.868 -0.022 0.000 1.029 9 T HN 1.422 nan 8.240 nan 0.000 0.554 10 A N 2.960 125.778 122.820 -0.003 0.000 2.466 10 A HA -0.080 4.237 4.320 -0.005 0.000 0.295 10 A C -0.382 177.231 177.584 0.049 0.000 1.465 10 A CA 0.505 52.564 52.037 0.036 0.000 0.744 10 A CB -1.749 17.272 19.000 0.035 0.000 1.098 10 A HN 0.538 nan 8.150 nan 0.000 0.402 11 P HA -0.129 nan 4.420 nan 0.000 0.222 11 P C 0.838 178.197 177.300 0.098 0.000 1.147 11 P CA 1.251 64.377 63.100 0.044 0.000 0.790 11 P CB -0.022 31.694 31.700 0.027 0.000 0.780 12 N N -0.173 118.604 118.700 0.127 0.000 2.336 12 N HA 0.114 4.850 4.740 -0.005 0.000 0.189 12 N C 0.720 176.386 175.510 0.260 0.000 1.113 12 N CA 0.081 53.243 53.050 0.187 0.000 0.858 12 N CB 0.094 38.666 38.487 0.141 0.000 0.970 12 N HN 0.137 nan 8.380 nan 0.000 0.471 13 A N 0.737 123.686 122.820 0.216 0.000 2.354 13 A HA 0.310 4.627 4.320 -0.005 0.000 0.269 13 A C -0.424 177.259 177.584 0.166 0.000 1.109 13 A CA -0.456 51.694 52.037 0.189 0.000 0.800 13 A CB 0.132 19.203 19.000 0.118 0.000 1.045 13 A HN 0.159 nan 8.150 nan 0.000 0.489 14 F N 2.965 122.772 119.950 -0.238 0.000 2.472 14 F HA 0.319 4.842 4.527 -0.006 0.000 0.364 14 F C 0.239 175.834 175.800 -0.342 0.000 1.090 14 F CA -0.654 56.881 58.000 -0.775 0.000 1.188 14 F CB 0.819 38.919 39.000 -1.499 0.000 1.105 14 F HN 0.608 nan 8.300 nan 0.000 0.536 15 D N 2.453 122.453 120.400 -0.668 0.000 2.673 15 D HA 0.057 4.694 4.640 -0.005 0.000 0.278 15 D C -0.258 175.753 176.300 -0.483 0.000 1.393 15 D CA -0.392 53.389 54.000 -0.366 0.000 0.805 15 D CB -0.768 39.958 40.800 -0.125 0.000 1.110 15 D HN 0.274 nan 8.370 nan 0.000 0.476 16 D N 1.237 121.022 120.400 -1.024 0.000 2.586 16 D HA -0.060 4.577 4.640 -0.005 0.000 0.234 16 D C 0.606 176.508 176.300 -0.664 0.000 1.132 16 D CA 0.628 54.057 54.000 -0.951 0.000 0.860 16 D CB 1.036 40.997 40.800 -1.400 0.000 1.159 16 D HN 0.253 nan 8.370 nan 0.000 0.490 17 Q N 2.193 121.618 119.800 -0.625 0.000 2.281 17 Q HA 0.008 4.345 4.340 -0.005 0.000 0.215 17 Q C -0.312 175.591 176.000 -0.162 0.000 0.867 17 Q CA -0.305 55.232 55.803 -0.444 0.000 0.940 17 Q CB 0.444 28.800 28.738 -0.636 0.000 1.111 17 Q HN 0.571 nan 8.270 nan 0.000 0.513 18 Y N 0.877 121.153 120.300 -0.041 0.000 3.234 18 Y HA -0.252 4.295 4.550 -0.005 0.000 0.207 18 Y C -0.606 175.290 175.900 -0.007 0.000 1.316 18 Y CA 0.299 58.421 58.100 0.037 0.000 1.309 18 Y CB -2.462 36.118 38.460 0.201 0.000 1.408 18 Y HN 0.154 nan 8.280 nan 0.000 0.544 19 E N 0.677 120.868 120.200 -0.015 0.000 2.129 19 E HA 0.384 4.731 4.350 -0.005 0.000 0.283 19 E C 1.309 177.910 176.600 0.002 0.000 1.080 19 E CA 0.485 56.871 56.400 -0.022 0.000 0.867 19 E CB 0.861 30.509 29.700 -0.086 0.000 1.056 19 E HN 0.632 nan 8.360 nan 0.000 0.404 20 G N 2.700 111.515 108.800 0.025 0.000 2.175 20 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.244 20 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.244 20 G C 0.764 175.684 174.900 0.033 0.000 0.982 20 G CA 0.134 45.245 45.100 0.020 0.000 0.641 20 G HN 0.716 nan 8.290 nan 0.000 0.527 21 c N -0.781 117.857 118.600 0.064 0.000 3.098 21 c HA 0.742 5.309 4.570 -0.005 0.000 0.265 21 c C 2.091 176.208 174.090 0.045 0.000 1.572 21 c CA 0.263 56.623 56.329 0.052 0.000 1.788 21 c CB -0.720 41.827 42.510 0.061 0.000 2.982 21 c HN 0.262 nan 8.230 nan 0.000 0.532 22 V N 2.914 122.881 119.914 0.087 0.000 2.255 22 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 22 V C 2.523 178.630 176.094 0.022 0.000 1.051 22 V CA 2.690 65.054 62.300 0.106 0.000 1.018 22 V CB -0.488 31.419 31.823 0.140 0.000 0.641 22 V HN 0.636 nan 8.190 nan 0.000 0.445 23 N N 0.234 118.947 118.700 0.021 0.000 2.120 23 N HA -0.194 4.543 4.740 -0.005 0.000 0.188 23 N C 1.847 177.328 175.510 -0.048 0.000 1.024 23 N CA 1.511 54.563 53.050 0.003 0.000 0.852 23 N CB -0.386 38.109 38.487 0.014 0.000 1.003 23 N HN 0.400 nan 8.380 nan 0.000 0.424 24 K N 0.903 121.267 120.400 -0.059 0.000 2.057 24 K HA 0.036 4.353 4.320 -0.005 0.000 0.207 24 K C 1.863 178.357 176.600 -0.177 0.000 1.049 24 K CA 1.024 57.261 56.287 -0.084 0.000 0.931 24 K CB -0.163 32.305 32.500 -0.054 0.000 0.714 24 K HN -0.010 nan 8.250 nan 0.000 0.440 25 M N 0.894 120.315 119.600 -0.298 0.000 2.132 25 M HA -0.060 4.417 4.480 -0.005 0.000 0.263 25 M C 1.699 177.611 176.300 -0.647 0.000 1.065 25 M CA 1.450 56.364 55.300 -0.643 0.000 1.122 25 M CB -0.852 30.968 32.600 -1.299 0.000 1.365 25 M HN 0.156 nan 8.290 nan 0.000 0.411 26 E N 0.748 120.726 120.200 -0.371 0.000 2.265 26 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 26 E C 1.748 178.270 176.600 -0.131 0.000 0.996 26 E CA 1.350 57.666 56.400 -0.139 0.000 0.832 26 E CB -0.174 29.556 29.700 0.050 0.000 0.756 26 E HN 0.763 nan 8.360 nan 0.000 0.491 27 E N 0.726 120.842 120.200 -0.139 0.000 2.276 27 E HA -0.075 4.272 4.350 -0.005 0.000 0.193 27 E C 1.731 178.257 176.600 -0.123 0.000 0.983 27 E CA 0.534 56.877 56.400 -0.094 0.000 0.861 27 E CB -0.098 29.568 29.700 -0.057 0.000 0.817 27 E HN 0.151 nan 8.360 nan 0.000 0.485 28 K N 0.275 120.567 120.400 -0.181 0.000 2.352 28 K HA 0.365 4.682 4.320 -0.005 0.000 0.194 28 K C 2.072 178.533 176.600 -0.232 0.000 1.038 28 K CA 0.462 56.646 56.287 -0.171 0.000 1.023 28 K CB 0.353 32.767 32.500 -0.144 0.000 0.840 28 K HN 0.087 nan 8.250 nan 0.000 0.519 29 A N 2.629 125.238 122.820 -0.352 0.000 1.940 29 A HA -0.016 4.301 4.320 -0.005 0.000 0.219 29 A C -0.400 176.996 177.584 -0.313 0.000 1.176 29 A CA 1.005 52.771 52.037 -0.452 0.000 0.631 29 A CB -1.287 17.208 19.000 -0.842 0.000 0.814 29 A HN 0.285 nan 8.150 nan 0.000 0.446 30 P HA -0.143 nan 4.420 nan 0.000 0.215 30 P C 1.658 178.872 177.300 -0.143 0.000 1.153 30 P CA 0.880 63.885 63.100 -0.159 0.000 0.853 30 P CB -0.041 31.630 31.700 -0.049 0.000 0.788 31 L N -1.158 119.983 121.223 -0.136 0.000 2.056 31 L HA -0.094 4.243 4.340 -0.005 0.000 0.207 31 L C 2.155 178.918 176.870 -0.178 0.000 1.078 31 L CA 1.669 56.433 54.840 -0.126 0.000 0.749 31 L CB -1.205 40.797 42.059 -0.095 0.000 0.901 31 L HN -0.123 nan 8.230 nan 0.000 0.433 32 L N -1.289 119.810 121.223 -0.206 0.000 2.083 32 L HA -0.207 4.130 4.340 -0.005 0.000 0.209 32 L C 2.442 179.122 176.870 -0.317 0.000 1.083 32 L CA 0.901 55.600 54.840 -0.234 0.000 0.752 32 L CB -0.502 41.420 42.059 -0.229 0.000 0.899 32 L HN 0.354 nan 8.230 nan 0.000 0.433 33 L N -0.134 120.857 121.223 -0.387 0.000 2.056 33 L HA -0.239 4.097 4.340 -0.005 0.000 0.207 33 L C 2.579 178.870 176.870 -0.965 0.000 1.078 33 L CA 1.684 56.122 54.840 -0.671 0.000 0.749 33 L CB -0.551 41.122 42.059 -0.643 0.000 0.901 33 L HN 0.263 nan 8.230 nan 0.000 0.433 34 Q N -0.646 118.809 119.800 -0.575 0.000 2.135 34 Q HA -0.287 4.050 4.340 -0.005 0.000 0.204 34 Q C 2.177 178.023 176.000 -0.256 0.000 0.981 34 Q CA 2.095 57.682 55.803 -0.359 0.000 0.856 34 Q CB -0.191 28.457 28.738 -0.149 0.000 0.902 34 Q HN 0.707 nan 8.270 nan 0.000 0.425 35 E N -0.183 119.866 120.200 -0.252 0.000 2.072 35 E HA -0.207 4.140 4.350 -0.005 0.000 0.191 35 E C 1.333 177.807 176.600 -0.211 0.000 0.985 35 E CA 1.297 57.584 56.400 -0.187 0.000 0.801 35 E CB 0.051 29.651 29.700 -0.168 0.000 0.750 35 E HN 0.420 nan 8.360 nan 0.000 0.452 36 D N 0.164 120.386 120.400 -0.295 0.000 2.104 36 D HA -0.179 4.458 4.640 -0.005 0.000 0.194 36 D C 1.763 177.984 176.300 -0.131 0.000 0.994 36 D CA 0.939 54.783 54.000 -0.260 0.000 0.830 36 D CB -0.352 40.256 40.800 -0.320 0.000 0.959 36 D HN 0.244 nan 8.370 nan 0.000 0.452 37 F N 1.002 120.834 119.950 -0.197 0.000 2.161 37 F HA -0.116 4.408 4.527 -0.006 0.000 0.300 37 F C 2.206 177.912 175.800 -0.158 0.000 1.089 37 F CA 0.618 58.517 58.000 -0.168 0.000 1.282 37 F CB -1.345 37.574 39.000 -0.136 0.000 1.010 37 F HN -0.020 nan 8.300 nan 0.000 0.485 38 N N -0.446 118.271 118.700 0.028 0.000 2.453 38 N HA -0.125 4.611 4.740 -0.005 0.000 0.183 38 N C 1.371 176.803 175.510 -0.130 0.000 1.041 38 N CA 0.899 53.922 53.050 -0.044 0.000 0.900 38 N CB -0.028 38.423 38.487 -0.059 0.000 0.961 38 N HN 0.008 nan 8.380 nan 0.000 0.443 39 M N -1.189 118.280 119.600 -0.218 0.000 2.337 39 M HA 0.245 4.722 4.480 -0.005 0.000 0.256 39 M C -0.103 175.985 176.300 -0.353 0.000 1.075 39 M CA 0.204 55.251 55.300 -0.422 0.000 1.024 39 M CB -0.259 31.829 32.600 -0.853 0.000 1.429 39 M HN 0.008 nan 8.290 nan 0.000 0.497 40 N N 0.814 119.400 118.700 -0.190 0.000 2.707 40 N HA 0.415 5.152 4.740 -0.005 0.000 0.249 40 N C 0.343 175.808 175.510 -0.075 0.000 1.299 40 N CA 0.155 53.122 53.050 -0.138 0.000 0.769 40 N CB 1.032 39.380 38.487 -0.231 0.000 1.236 40 N HN 0.048 nan 8.380 nan 0.000 0.524 41 A N 2.651 125.431 122.820 -0.066 0.000 1.940 41 A HA -0.150 4.167 4.320 -0.005 0.000 0.219 41 A C 1.939 179.484 177.584 -0.065 0.000 1.176 41 A CA 1.354 53.354 52.037 -0.062 0.000 0.631 41 A CB -0.126 18.844 19.000 -0.050 0.000 0.814 41 A HN 0.621 nan 8.150 nan 0.000 0.446 42 K N -0.899 119.477 120.400 -0.040 0.000 2.057 42 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 42 K C 1.919 178.504 176.600 -0.026 0.000 1.049 42 K CA 1.434 57.708 56.287 -0.020 0.000 0.931 42 K CB -0.405 32.105 32.500 0.017 0.000 0.714 42 K HN 0.424 nan 8.250 nan 0.000 0.440 43 L N 1.940 123.142 121.223 -0.034 0.000 2.056 43 L HA -0.153 4.184 4.340 -0.005 0.000 0.207 43 L C 2.241 179.061 176.870 -0.083 0.000 1.078 43 L CA 1.788 56.618 54.840 -0.016 0.000 0.749 43 L CB -0.337 41.695 42.059 -0.045 0.000 0.901 43 L HN 0.015 nan 8.230 nan 0.000 0.433 44 K N -1.008 119.239 120.400 -0.255 0.000 2.057 44 K HA -0.146 4.170 4.320 -0.005 0.000 0.207 44 K C 1.864 178.254 176.600 -0.350 0.000 1.049 44 K CA 1.924 57.788 56.287 -0.706 0.000 0.931 44 K CB -0.124 32.047 32.500 -0.549 0.000 0.714 44 K HN 0.306 nan 8.250 nan 0.000 0.440 45 V N 1.191 121.006 119.914 -0.166 0.000 2.307 45 V HA -0.232 3.885 4.120 -0.005 0.000 0.245 45 V C 2.436 178.516 176.094 -0.023 0.000 1.045 45 V CA 1.930 64.180 62.300 -0.083 0.000 1.024 45 V CB -0.742 31.047 31.823 -0.057 0.000 0.651 45 V HN 0.498 nan 8.190 nan 0.000 0.449 46 A N -0.231 122.591 122.820 0.004 0.000 1.883 46 A HA -0.293 4.024 4.320 -0.005 0.000 0.217 46 A C 2.164 179.833 177.584 0.142 0.000 1.186 46 A CA 2.059 54.138 52.037 0.070 0.000 0.624 46 A CB -0.894 18.144 19.000 0.064 0.000 0.822 46 A HN 0.760 nan 8.150 nan 0.000 0.444 47 W N 1.012 122.282 121.300 -0.051 0.000 2.358 47 W HA -0.183 4.474 4.660 -0.006 0.000 0.303 47 W C 1.846 178.365 176.519 -0.000 0.000 1.208 47 W CA 2.027 59.383 57.345 0.017 0.000 1.274 47 W CB -0.303 29.161 29.460 0.007 0.000 1.138 47 W HN 0.590 nan 8.180 nan 0.000 0.515 48 E N 0.178 120.437 120.200 0.099 0.000 2.085 48 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 48 E C 1.868 178.473 176.600 0.008 0.000 0.994 48 E CA 1.774 58.195 56.400 0.035 0.000 0.801 48 E CB -0.400 29.305 29.700 0.009 0.000 0.743 48 E HN 0.448 nan 8.360 nan 0.000 0.453 49 E N 0.700 120.930 120.200 0.049 0.000 2.072 49 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 49 E C 2.095 178.813 176.600 0.196 0.000 0.985 49 E CA 0.887 57.360 56.400 0.122 0.000 0.801 49 E CB -0.105 29.673 29.700 0.129 0.000 0.750 49 E HN 0.228 nan 8.360 nan 0.000 0.452 50 A N 1.675 124.565 122.820 0.116 0.000 1.969 50 A HA -0.182 4.135 4.320 -0.005 0.000 0.218 50 A C 2.058 179.512 177.584 -0.216 0.000 1.169 50 A CA 1.342 53.315 52.037 -0.107 0.000 0.635 50 A CB -0.300 18.570 19.000 -0.217 0.000 0.810 50 A HN 0.057 nan 8.150 nan 0.000 0.445 51 K N -0.317 119.922 120.400 -0.268 0.000 2.097 51 K HA -0.148 4.169 4.320 -0.005 0.000 0.205 51 K C 1.879 178.455 176.600 -0.039 0.000 1.050 51 K CA 1.254 57.421 56.287 -0.200 0.000 0.938 51 K CB -0.058 32.322 32.500 -0.200 0.000 0.718 51 K HN 0.165 nan 8.250 nan 0.000 0.442 52 K N 0.870 121.257 120.400 -0.021 0.000 2.026 52 K HA -0.179 4.137 4.320 -0.005 0.000 0.208 52 K C 2.217 178.818 176.600 0.001 0.000 1.048 52 K CA 1.449 57.738 56.287 0.004 0.000 0.929 52 K CB -0.316 32.204 32.500 0.032 0.000 0.713 52 K HN 0.118 nan 8.250 nan 0.000 0.439 53 R N 0.905 121.414 120.500 0.016 0.000 2.073 53 R HA -0.141 4.196 4.340 -0.005 0.000 0.234 53 R C 2.078 178.357 176.300 -0.036 0.000 1.134 53 R CA 1.664 57.750 56.100 -0.024 0.000 0.952 53 R CB -1.077 29.128 30.300 -0.159 0.000 0.850 53 R HN 0.489 nan 8.270 nan 0.000 0.433 54 W N 1.202 122.369 121.300 -0.222 0.000 2.338 54 W HA -0.213 4.444 4.660 -0.005 0.000 0.304 54 W C 0.791 177.226 176.519 -0.140 0.000 1.212 54 W CA 1.579 58.807 57.345 -0.195 0.000 1.264 54 W CB -0.300 29.017 29.460 -0.238 0.000 1.142 54 W HN 0.206 nan 8.180 nan 0.000 0.512 55 N N 0.905 119.468 118.700 -0.229 0.000 2.223 55 N HA -0.176 4.561 4.740 -0.005 0.000 0.185 55 N C 1.152 176.490 175.510 -0.286 0.000 1.016 55 N CA 1.436 54.295 53.050 -0.317 0.000 0.863 55 N CB -0.868 37.533 38.487 -0.143 0.000 0.983 55 N HN 0.272 nan 8.380 nan 0.000 0.429 56 N N 1.012 119.592 118.700 -0.200 0.000 2.270 56 N HA -0.023 4.714 4.740 -0.005 0.000 0.181 56 N C 1.804 177.195 175.510 -0.199 0.000 1.016 56 N CA 0.593 53.549 53.050 -0.157 0.000 0.870 56 N CB 0.090 38.524 38.487 -0.089 0.000 0.979 56 N HN 0.512 nan 8.380 nan 0.000 0.431 57 I N -1.013 119.397 120.570 -0.266 0.000 3.462 57 I HA 0.085 4.252 4.170 -0.005 0.000 0.290 57 I C 1.869 177.755 176.117 -0.384 0.000 1.236 57 I CA 0.256 61.393 61.300 -0.272 0.000 1.418 57 I CB -0.127 37.750 38.000 -0.205 0.000 1.102 57 I HN -0.068 nan 8.210 nan 0.000 0.441 58 K N 1.941 121.935 120.400 -0.676 0.000 2.209 58 K HA 0.032 4.349 4.320 -0.005 0.000 0.204 58 K C -0.790 175.658 176.600 -0.253 0.000 1.048 58 K CA 0.941 56.811 56.287 -0.694 0.000 0.940 58 K CB -1.745 29.950 32.500 -1.341 0.000 0.729 58 K HN 0.301 nan 8.250 nan 0.000 0.451 59 P HA -0.147 nan 4.420 nan 0.000 0.222 59 P C 1.327 178.557 177.300 -0.116 0.000 1.147 59 P CA 1.522 64.540 63.100 -0.136 0.000 0.790 59 P CB 0.065 31.687 31.700 -0.130 0.000 0.780 60 S N -0.928 114.687 115.700 -0.143 0.000 2.398 60 S HA -0.130 4.337 4.470 -0.005 0.000 0.220 60 S C 1.333 175.836 174.600 -0.161 0.000 1.038 60 S CA 0.892 59.007 58.200 -0.142 0.000 1.080 60 S CB -0.599 62.506 63.200 -0.159 0.000 1.039 60 S HN -0.064 nan 8.310 nan 0.000 0.419 61 R N 0.900 121.255 120.500 -0.241 0.000 3.024 61 R HA 0.652 4.989 4.340 -0.005 0.000 0.224 61 R C 0.225 176.231 176.300 -0.491 0.000 1.490 61 R CA -0.153 55.741 56.100 -0.344 0.000 1.057 61 R CB 0.473 30.524 30.300 -0.415 0.000 1.723 61 R HN 0.639 nan 8.270 nan 0.000 0.520 62 S N -0.771 114.597 115.700 -0.552 0.000 2.747 62 S HA 0.755 5.222 4.470 -0.005 0.000 0.300 62 S C -0.931 173.166 174.600 -0.840 0.000 1.121 62 S CA -0.582 57.343 58.200 -0.460 0.000 0.995 62 S CB 1.061 64.159 63.200 -0.171 0.000 1.113 62 S HN 0.414 nan 8.310 nan 0.000 0.547 63 Y N -1.060 119.250 120.300 0.017 0.000 2.609 63 Y HA 0.610 5.157 4.550 -0.005 0.000 0.342 63 Y C -2.538 173.372 175.900 0.016 0.000 1.058 63 Y CA -2.317 55.754 58.100 -0.048 0.000 1.055 63 Y CB 0.135 38.521 38.460 -0.122 0.000 1.292 63 Y HN 0.497 nan 8.280 nan 0.000 0.476 64 P HA 0.062 nan 4.420 nan 0.000 0.267 64 P C -1.117 176.317 177.300 0.223 0.000 1.201 64 P CA -0.418 62.771 63.100 0.149 0.000 0.775 64 P CB 0.535 32.312 31.700 0.129 0.000 0.854 65 K N 1.395 121.892 120.400 0.162 0.000 2.451 65 K HA 0.360 4.677 4.320 -0.005 0.000 0.280 65 K C 1.417 178.129 176.600 0.186 0.000 1.020 65 K CA 1.326 57.712 56.287 0.164 0.000 1.008 65 K CB -0.646 31.922 32.500 0.114 0.000 0.917 65 K HN 0.744 nan 8.250 nan 0.000 0.478 66 G N 2.332 111.261 108.800 0.215 0.000 2.213 66 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.236 66 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.236 66 G C -0.156 174.924 174.900 0.300 0.000 0.991 66 G CA -0.372 44.858 45.100 0.217 0.000 0.629 66 G HN 0.513 nan 8.290 nan 0.000 0.517 67 F N 3.487 123.549 119.950 0.186 0.000 2.472 67 F HA 0.529 5.053 4.527 -0.006 0.000 0.364 67 F C 0.635 176.621 175.800 0.310 0.000 1.090 67 F CA -0.066 58.089 58.000 0.258 0.000 1.188 67 F CB 0.391 39.506 39.000 0.191 0.000 1.105 67 F HN 0.509 nan 8.300 nan 0.000 0.536 68 N N 2.435 121.242 118.700 0.179 0.000 3.002 68 N HA 0.276 5.013 4.740 -0.005 0.000 0.331 68 N C 0.175 175.542 175.510 -0.239 0.000 1.384 68 N CA -0.665 52.399 53.050 0.022 0.000 0.780 68 N CB 0.257 38.747 38.487 0.005 0.000 1.492 68 N HN 0.327 nan 8.380 nan 0.000 0.608 69 D N -0.723 119.583 120.400 -0.157 0.000 2.182 69 D HA -0.076 4.561 4.640 -0.005 0.000 0.201 69 D C 1.223 177.142 176.300 -0.635 0.000 0.986 69 D CA 1.188 55.032 54.000 -0.260 0.000 0.847 69 D CB -0.285 40.431 40.800 -0.141 0.000 0.942 69 D HN 0.385 nan 8.370 nan 0.000 0.467 70 F N 0.692 120.271 119.950 -0.619 0.000 2.186 70 F HA -0.092 4.431 4.527 -0.005 0.000 0.299 70 F C 2.372 177.692 175.800 -0.800 0.000 1.090 70 F CA 1.092 58.645 58.000 -0.746 0.000 1.307 70 F CB -0.626 37.481 39.000 -1.488 0.000 1.019 70 F HN 0.161 nan 8.300 nan 0.000 0.489 71 H N -1.456 117.239 119.070 -0.625 0.000 2.333 71 H HA -0.012 4.541 4.556 -0.005 0.000 0.302 71 H C 2.560 177.303 175.328 -0.974 0.000 1.075 71 H CA 0.897 56.415 56.048 -0.884 0.000 1.348 71 H CB -0.798 28.050 29.762 -1.523 0.000 1.393 71 H HN 0.271 nan 8.280 nan 0.000 0.509 72 G N -0.106 107.964 108.800 -1.216 0.000 2.418 72 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.217 72 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.217 72 G C 1.674 175.806 174.900 -1.278 0.000 1.158 72 G CA 1.463 45.553 45.100 -1.682 0.000 0.771 72 G HN 0.335 nan 8.290 nan 0.000 0.545 73 T N 1.611 115.411 114.554 -1.256 0.000 2.777 73 T HA 0.049 4.396 4.350 -0.005 0.000 0.266 73 T C 2.822 177.090 174.700 -0.719 0.000 1.040 73 T CA 1.422 62.954 62.100 -0.947 0.000 1.141 73 T CB -0.349 67.768 68.868 -1.251 0.000 0.868 73 T HN 0.371 nan 8.240 nan 0.000 0.444 74 A N 1.299 123.804 122.820 -0.525 0.000 1.908 74 A HA -0.013 4.304 4.320 -0.005 0.000 0.218 74 A C 2.305 179.755 177.584 -0.222 0.000 1.181 74 A CA 1.242 53.137 52.037 -0.236 0.000 0.627 74 A CB -0.878 17.943 19.000 -0.298 0.000 0.818 74 A HN 0.466 nan 8.150 nan 0.000 0.445 75 L N -0.672 120.383 121.223 -0.280 0.000 2.017 75 L HA -0.176 4.160 4.340 -0.005 0.000 0.208 75 L C 2.573 179.422 176.870 -0.034 0.000 1.073 75 L CA 1.263 56.005 54.840 -0.163 0.000 0.745 75 L CB -0.658 41.289 42.059 -0.186 0.000 0.894 75 L HN 0.251 nan 8.230 nan 0.000 0.432 76 V N 0.172 120.015 119.914 -0.118 0.000 2.287 76 V HA -0.337 3.780 4.120 -0.005 0.000 0.248 76 V C 2.779 178.779 176.094 -0.157 0.000 1.053 76 V CA 1.909 64.075 62.300 -0.224 0.000 1.027 76 V CB -0.972 30.617 31.823 -0.390 0.000 0.646 76 V HN 0.509 nan 8.190 nan 0.000 0.447 77 A N -1.123 121.681 122.820 -0.027 0.000 1.940 77 A HA -0.305 4.012 4.320 -0.005 0.000 0.219 77 A C 2.155 179.933 177.584 0.324 0.000 1.176 77 A CA 2.201 54.371 52.037 0.222 0.000 0.631 77 A CB -0.842 18.366 19.000 0.346 0.000 0.814 77 A HN 0.654 nan 8.150 nan 0.000 0.446 78 Y N 1.662 122.083 120.300 0.201 0.000 2.333 78 Y HA -0.169 4.377 4.550 -0.006 0.000 0.290 78 Y C 2.646 178.658 175.900 0.187 0.000 1.144 78 Y CA 2.050 60.264 58.100 0.190 0.000 1.228 78 Y CB -0.342 38.149 38.460 0.052 0.000 0.985 78 Y HN 0.446 nan 8.280 nan 0.000 0.542 79 T N -2.264 112.431 114.554 0.235 0.000 3.160 79 T HA 0.260 4.607 4.350 -0.005 0.000 0.257 79 T C 1.029 175.917 174.700 0.313 0.000 1.147 79 T CA 0.297 62.535 62.100 0.230 0.000 1.064 79 T CB -0.571 68.441 68.868 0.240 0.000 0.949 79 T HN 0.287 nan 8.240 nan 0.000 0.526 80 G N 0.967 109.969 108.800 0.336 0.000 2.671 80 G HA2 0.430 4.387 3.960 -0.005 0.000 0.275 80 G HA3 0.430 4.387 3.960 -0.005 0.000 0.275 80 G C 1.034 175.962 174.900 0.047 0.000 1.368 80 G CA -0.039 45.187 45.100 0.209 0.000 1.044 80 G HN 0.266 nan 8.290 nan 0.000 0.543 81 S N -0.990 114.701 115.700 -0.015 0.000 2.447 81 S HA -0.105 4.362 4.470 -0.005 0.000 0.233 81 S C 2.160 176.769 174.600 0.015 0.000 1.006 81 S CA 0.951 59.144 58.200 -0.011 0.000 0.957 81 S CB -0.168 63.011 63.200 -0.035 0.000 0.773 81 S HN 0.325 nan 8.310 nan 0.000 0.507 82 I N 2.288 122.875 120.570 0.029 0.000 2.756 82 I HA 0.088 4.255 4.170 -0.005 0.000 0.262 82 I C 2.385 178.534 176.117 0.053 0.000 1.225 82 I CA 0.232 61.558 61.300 0.043 0.000 1.472 82 I CB -0.790 37.207 38.000 -0.005 0.000 1.094 82 I HN 0.356 nan 8.210 nan 0.000 0.454 83 A N -0.418 122.392 122.820 -0.016 0.000 1.908 83 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 83 A C 2.392 180.002 177.584 0.042 0.000 1.181 83 A CA 2.182 54.165 52.037 -0.090 0.000 0.627 83 A CB -1.142 17.593 19.000 -0.442 0.000 0.818 83 A HN 0.278 nan 8.150 nan 0.000 0.445 84 V N 0.267 120.208 119.914 0.045 0.000 2.295 84 V HA -0.273 3.843 4.120 -0.005 0.000 0.246 84 V C 2.348 178.506 176.094 0.108 0.000 1.049 84 V CA 2.584 64.931 62.300 0.079 0.000 1.024 84 V CB -0.788 31.079 31.823 0.073 0.000 0.648 84 V HN 0.729 nan 8.190 nan 0.000 0.447 85 D N -0.950 119.528 120.400 0.130 0.000 2.149 85 D HA -0.186 4.451 4.640 -0.005 0.000 0.201 85 D C 1.895 178.281 176.300 0.144 0.000 0.972 85 D CA 0.939 55.044 54.000 0.175 0.000 0.835 85 D CB -0.128 40.816 40.800 0.240 0.000 0.966 85 D HN 0.347 nan 8.370 nan 0.000 0.476 86 F N 1.336 121.188 119.950 -0.164 0.000 2.102 86 F HA -0.062 4.463 4.527 -0.003 0.000 0.298 86 F C 1.790 177.581 175.800 -0.016 0.000 1.105 86 F CA 1.628 59.329 58.000 -0.499 0.000 1.239 86 F CB -0.824 37.927 39.000 -0.415 0.000 0.991 86 F HN -0.035 nan 8.300 nan 0.000 0.474 87 N N -0.104 118.560 118.700 -0.060 0.000 2.149 87 N HA -0.225 4.511 4.740 -0.005 0.000 0.188 87 N C 2.115 177.637 175.510 0.020 0.000 1.019 87 N CA 1.061 54.080 53.050 -0.051 0.000 0.857 87 N CB -0.273 38.276 38.487 0.103 0.000 0.997 87 N HN 0.267 nan 8.380 nan 0.000 0.426 88 R N 1.228 121.774 120.500 0.076 0.000 2.066 88 R HA -0.070 4.267 4.340 -0.005 0.000 0.232 88 R C 2.167 178.564 176.300 0.162 0.000 1.131 88 R CA 1.400 57.575 56.100 0.124 0.000 0.955 88 R CB -0.267 30.113 30.300 0.134 0.000 0.851 88 R HN 0.166 nan 8.270 nan 0.000 0.432 89 A N 0.512 123.451 122.820 0.199 0.000 1.908 89 A HA -0.124 4.193 4.320 -0.005 0.000 0.218 89 A C 2.300 180.156 177.584 0.452 0.000 1.181 89 A CA 1.772 54.032 52.037 0.371 0.000 0.627 89 A CB -0.587 18.706 19.000 0.489 0.000 0.818 89 A HN 0.253 nan 8.150 nan 0.000 0.445 90 V N 0.086 120.179 119.914 0.299 0.000 2.307 90 V HA -0.233 3.884 4.120 -0.005 0.000 0.245 90 V C 2.658 178.863 176.094 0.185 0.000 1.045 90 V CA 2.160 64.601 62.300 0.234 0.000 1.024 90 V CB -0.804 31.059 31.823 0.066 0.000 0.651 90 V HN 0.710 nan 8.190 nan 0.000 0.449 91 R N 0.734 121.327 120.500 0.156 0.000 2.091 91 R HA -0.199 4.138 4.340 -0.005 0.000 0.238 91 R C 1.632 178.037 176.300 0.174 0.000 1.136 91 R CA 2.080 58.277 56.100 0.162 0.000 0.959 91 R CB -0.146 30.248 30.300 0.158 0.000 0.856 91 R HN 0.634 nan 8.270 nan 0.000 0.437 92 E N -0.199 120.108 120.200 0.179 0.000 2.419 92 E HA -0.030 4.317 4.350 -0.005 0.000 0.190 92 E C 0.785 177.471 176.600 0.143 0.000 1.040 92 E CA -0.389 56.100 56.400 0.149 0.000 0.900 92 E CB -0.004 29.771 29.700 0.126 0.000 1.054 92 E HN 0.283 nan 8.360 nan 0.000 0.462 93 F N 2.783 122.745 119.950 0.021 0.000 2.043 93 F HA -0.284 4.240 4.527 -0.007 0.000 0.297 93 F C 2.230 178.006 175.800 -0.040 0.000 1.121 93 F CA 1.897 59.846 58.000 -0.086 0.000 1.199 93 F CB 0.049 38.879 39.000 -0.283 0.000 0.968 93 F HN -0.135 nan 8.300 nan 0.000 0.478 94 K N 0.251 120.683 120.400 0.055 0.000 2.152 94 K HA -0.223 4.094 4.320 -0.005 0.000 0.206 94 K C 1.918 178.465 176.600 -0.088 0.000 1.048 94 K CA 1.925 58.214 56.287 0.003 0.000 0.933 94 K CB -0.253 32.370 32.500 0.206 0.000 0.721 94 K HN 0.478 nan 8.250 nan 0.000 0.447 95 E N 0.170 120.345 120.200 -0.042 0.000 2.150 95 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 95 E C 0.028 176.583 176.600 -0.075 0.000 0.985 95 E CA 1.186 57.567 56.400 -0.032 0.000 0.814 95 E CB -0.149 29.558 29.700 0.013 0.000 0.752 95 E HN 0.595 nan 8.360 nan 0.000 0.466 96 N N -1.165 117.450 118.700 -0.142 0.000 2.785 96 N HA 0.106 4.843 4.740 -0.005 0.000 0.224 96 N C -2.485 172.867 175.510 -0.264 0.000 1.448 96 N CA -0.807 52.155 53.050 -0.147 0.000 0.748 96 N CB 1.122 39.575 38.487 -0.056 0.000 1.385 96 N HN -0.195 nan 8.380 nan 0.000 0.538 97 P HA -0.093 nan 4.420 nan 0.000 0.222 97 P C 1.501 178.663 177.300 -0.230 0.000 1.147 97 P CA 1.126 63.793 63.100 -0.722 0.000 0.790 97 P CB 0.071 31.255 31.700 -0.860 0.000 0.780 98 G N -0.077 108.642 108.800 -0.135 0.000 2.559 98 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.216 98 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.216 98 G C 1.375 176.235 174.900 -0.068 0.000 1.126 98 G CA 0.353 45.428 45.100 -0.042 0.000 0.778 98 G HN 0.250 nan 8.290 nan 0.000 0.543 99 Q N -0.534 119.187 119.800 -0.130 0.000 2.189 99 Q HA 0.228 4.565 4.340 -0.005 0.000 0.221 99 Q C -0.741 175.018 176.000 -0.402 0.000 0.848 99 Q CA -0.660 54.971 55.803 -0.286 0.000 1.007 99 Q CB 0.403 29.104 28.738 -0.063 0.000 1.116 99 Q HN 0.424 nan 8.270 nan 0.000 0.481 100 F N 1.485 121.192 119.950 -0.405 0.000 2.351 100 F HA 0.190 4.715 4.527 -0.005 0.000 0.362 100 F C -0.042 175.623 175.800 -0.225 0.000 1.131 100 F CA -0.613 57.315 58.000 -0.120 0.000 1.187 100 F CB 0.053 39.160 39.000 0.179 0.000 1.434 100 F HN 0.070 nan 8.300 nan 0.000 0.553 101 H N 5.253 124.133 119.070 -0.317 0.000 2.540 101 H HA 0.187 4.741 4.556 -0.005 0.000 0.264 101 H C -0.893 173.940 175.328 -0.826 0.000 1.427 101 H CA 0.153 55.909 56.048 -0.487 0.000 1.103 101 H CB -0.093 29.440 29.762 -0.382 0.000 1.572 101 H HN 0.601 nan 8.280 nan 0.000 0.511 102 Y N -0.530 119.414 120.300 -0.592 0.000 2.777 102 Y HA 0.150 4.697 4.550 -0.005 0.000 0.248 102 Y C 1.228 177.038 175.900 -0.150 0.000 1.127 102 Y CA -0.627 57.271 58.100 -0.336 0.000 1.149 102 Y CB 0.300 38.627 38.460 -0.222 0.000 1.230 102 Y HN 0.113 nan 8.280 nan 0.000 0.586 103 K N 0.650 120.987 120.400 -0.104 0.000 2.020 103 K HA -0.197 4.120 4.320 -0.005 0.000 0.212 103 K C 2.149 178.860 176.600 0.185 0.000 1.050 103 K CA 1.877 58.182 56.287 0.030 0.000 0.929 103 K CB -0.093 32.154 32.500 -0.422 0.000 0.714 103 K HN 0.351 nan 8.250 nan 0.000 0.443 104 A N 0.589 123.416 122.820 0.011 0.000 1.935 104 A HA -0.066 4.251 4.320 -0.005 0.000 0.214 104 A C 1.958 179.592 177.584 0.084 0.000 1.178 104 A CA 0.553 52.547 52.037 -0.073 0.000 0.640 104 A CB -0.533 18.327 19.000 -0.234 0.000 0.825 104 A HN 0.307 nan 8.150 nan 0.000 0.447 105 F N 0.424 120.416 119.950 0.070 0.000 2.095 105 F HA -0.234 4.289 4.527 -0.006 0.000 0.298 105 F C 2.360 178.272 175.800 0.187 0.000 1.104 105 F CA 2.277 60.362 58.000 0.141 0.000 1.232 105 F CB -0.397 38.680 39.000 0.129 0.000 0.987 105 F HN 0.504 nan 8.300 nan 0.000 0.475 106 H N -1.188 118.114 119.070 0.387 0.000 2.353 106 H HA -0.257 4.295 4.556 -0.006 0.000 0.300 106 H C 2.188 177.750 175.328 0.391 0.000 1.090 106 H CA 2.247 58.659 56.048 0.607 0.000 1.327 106 H CB -0.885 29.557 29.762 1.133 0.000 1.383 106 H HN 0.467 nan 8.280 nan 0.000 0.508 107 Y N 0.794 121.252 120.300 0.264 0.000 2.114 107 Y HA -0.281 4.266 4.550 -0.005 0.000 0.284 107 Y C 2.104 177.821 175.900 -0.306 0.000 1.143 107 Y CA 1.882 59.806 58.100 -0.293 0.000 1.135 107 Y CB -0.924 37.139 38.460 -0.662 0.000 0.980 107 Y HN 0.090 nan 8.280 nan 0.000 0.499 108 Y N -0.515 119.544 120.300 -0.403 0.000 2.224 108 Y HA -0.207 4.340 4.550 -0.005 0.000 0.289 108 Y C 2.369 178.006 175.900 -0.439 0.000 1.146 108 Y CA 1.466 59.311 58.100 -0.425 0.000 1.182 108 Y CB -1.030 37.321 38.460 -0.182 0.000 0.983 108 Y HN 0.282 nan 8.280 nan 0.000 0.524 109 L N -0.686 120.293 121.223 -0.407 0.000 2.056 109 L HA -0.153 4.184 4.340 -0.005 0.000 0.207 109 L C 2.181 178.871 176.870 -0.301 0.000 1.078 109 L CA 2.083 56.594 54.840 -0.547 0.000 0.749 109 L CB -1.043 40.421 42.059 -0.992 0.000 0.901 109 L HN 0.130 nan 8.230 nan 0.000 0.433 110 T N -0.843 113.653 114.554 -0.096 0.000 2.708 110 T HA -0.208 4.138 4.350 -0.005 0.000 0.266 110 T C 2.032 176.688 174.700 -0.074 0.000 1.037 110 T CA 1.561 63.753 62.100 0.153 0.000 1.146 110 T CB -0.243 68.808 68.868 0.306 0.000 0.865 110 T HN 0.154 nan 8.240 nan 0.000 0.435 111 R N 1.597 121.879 120.500 -0.363 0.000 2.096 111 R HA 0.120 4.457 4.340 -0.005 0.000 0.235 111 R C 2.373 178.436 176.300 -0.395 0.000 1.127 111 R CA 1.528 57.378 56.100 -0.417 0.000 0.968 111 R CB -1.002 28.901 30.300 -0.663 0.000 0.861 111 R HN 0.368 nan 8.270 nan 0.000 0.440 112 A N 0.522 123.126 122.820 -0.359 0.000 1.883 112 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 112 A C 2.234 179.732 177.584 -0.144 0.000 1.186 112 A CA 1.594 53.432 52.037 -0.332 0.000 0.624 112 A CB -0.785 18.033 19.000 -0.304 0.000 0.822 112 A HN 0.423 nan 8.150 nan 0.000 0.444 113 L N -0.660 120.492 121.223 -0.118 0.000 2.046 113 L HA -0.251 4.086 4.340 -0.005 0.000 0.208 113 L C 2.728 179.591 176.870 -0.011 0.000 1.077 113 L CA 1.913 56.723 54.840 -0.050 0.000 0.747 113 L CB -0.381 41.696 42.059 0.030 0.000 0.896 113 L HN 0.493 nan 8.230 nan 0.000 0.432 114 Q N -0.352 119.446 119.800 -0.004 0.000 2.084 114 Q HA -0.220 4.117 4.340 -0.005 0.000 0.202 114 Q C 2.283 178.284 176.000 0.002 0.000 0.978 114 Q CA 1.730 57.543 55.803 0.018 0.000 0.844 114 Q CB -0.228 28.520 28.738 0.018 0.000 0.898 114 Q HN 0.552 nan 8.270 nan 0.000 0.426 115 L N 0.211 121.417 121.223 -0.028 0.000 2.201 115 L HA -0.135 4.202 4.340 -0.005 0.000 0.212 115 L C 1.698 178.603 176.870 0.059 0.000 1.105 115 L CA 0.672 55.527 54.840 0.026 0.000 0.775 115 L CB -0.088 41.998 42.059 0.045 0.000 0.913 115 L HN 0.228 nan 8.230 nan 0.000 0.440 116 L N -0.872 120.371 121.223 0.034 0.000 2.645 116 L HA 0.093 4.430 4.340 -0.005 0.000 0.234 116 L C 0.494 177.380 176.870 0.026 0.000 1.165 116 L CA -0.266 54.577 54.840 0.005 0.000 0.944 116 L CB -0.172 41.841 42.059 -0.077 0.000 1.149 116 L HN 0.044 nan 8.230 nan 0.000 0.446 117 S N 0.277 115.998 115.700 0.034 0.000 2.513 117 S HA 0.374 4.841 4.470 -0.005 0.000 0.276 117 S C -0.194 174.432 174.600 0.044 0.000 1.254 117 S CA -0.521 57.705 58.200 0.044 0.000 1.053 117 S CB 1.145 64.372 63.200 0.045 0.000 0.958 117 S HN 0.350 nan 8.310 nan 0.000 0.491 118 N N 0.665 119.395 118.700 0.050 0.000 3.512 118 N HA 0.631 5.368 4.740 -0.005 0.000 0.360 118 N C 0.726 176.256 175.510 0.034 0.000 1.593 118 N CA -0.930 52.144 53.050 0.040 0.000 0.672 118 N CB 0.288 38.801 38.487 0.045 0.000 2.105 118 N HN 0.526 nan 8.380 nan 0.000 0.645 119 G N -1.061 107.751 108.800 0.020 0.000 3.519 119 G HA2 0.138 4.094 3.960 -0.005 0.000 0.269 119 G HA3 0.138 4.094 3.960 -0.005 0.000 0.269 119 G C -0.678 174.220 174.900 -0.003 0.000 1.028 119 G CA -0.126 44.980 45.100 0.011 0.000 0.809 119 G HN 0.298 nan 8.290 nan 0.000 0.521 120 D N 0.379 120.772 120.400 -0.011 0.000 2.362 120 D HA 0.375 5.012 4.640 -0.005 0.000 0.242 120 D C 0.239 176.490 176.300 -0.082 0.000 1.132 120 D CA 0.130 54.083 54.000 -0.078 0.000 0.907 120 D CB 1.462 42.180 40.800 -0.137 0.000 1.195 120 D HN 0.030 nan 8.370 nan 0.000 0.429 121 c N 0.766 119.270 118.600 -0.161 0.000 2.562 121 c HA 0.588 5.154 4.570 -0.005 0.000 0.332 121 c C -0.189 173.741 174.090 -0.267 0.000 1.201 121 c CA -0.578 55.698 56.329 -0.088 0.000 1.803 121 c CB 0.780 43.266 42.510 -0.039 0.000 2.328 121 c HN 0.619 nan 8.230 nan 0.000 0.500 122 H N -0.612 118.442 119.070 -0.027 0.000 2.747 122 H HA 0.538 5.091 4.556 -0.006 0.000 0.371 122 H C -0.488 174.799 175.328 -0.069 0.000 1.161 122 H CA -0.138 55.880 56.048 -0.050 0.000 1.167 122 H CB 1.575 31.309 29.762 -0.046 0.000 1.732 122 H HN 0.560 nan 8.280 nan 0.000 0.544 123 S N 2.135 117.850 115.700 0.025 0.000 2.420 123 S HA 0.563 5.030 4.470 -0.005 0.000 0.313 123 S C -0.468 174.027 174.600 -0.174 0.000 1.079 123 S CA -0.510 57.630 58.200 -0.099 0.000 1.104 123 S CB -0.703 62.445 63.200 -0.086 0.000 0.969 123 S HN 0.529 nan 8.310 nan 0.000 0.471 124 V N 3.233 122.963 119.914 -0.306 0.000 3.158 124 V HA 0.819 4.936 4.120 -0.005 0.000 0.311 124 V C -1.799 173.943 176.094 -0.587 0.000 1.181 124 V CA -1.051 61.068 62.300 -0.302 0.000 1.054 124 V CB 1.151 32.911 31.823 -0.104 0.000 1.085 124 V HN 0.755 nan 8.190 nan 0.000 0.446 125 Y N -0.228 120.023 120.300 -0.082 0.000 2.534 125 Y HA 0.841 5.387 4.550 -0.006 0.000 0.345 125 Y C -0.083 175.743 175.900 -0.123 0.000 1.031 125 Y CA -0.740 57.294 58.100 -0.109 0.000 1.022 125 Y CB 2.332 40.720 38.460 -0.119 0.000 1.292 125 Y HN 0.848 nan 8.280 nan 0.000 0.459 126 R N 1.098 121.634 120.500 0.059 0.000 2.515 126 R HA 0.669 5.006 4.340 -0.005 0.000 0.291 126 R C -0.995 175.378 176.300 0.122 0.000 1.046 126 R CA -0.569 55.520 56.100 -0.018 0.000 0.914 126 R CB 1.388 31.600 30.300 -0.146 0.000 1.191 126 R HN 0.941 nan 8.270 nan 0.000 0.435 127 G N 1.604 110.468 108.800 0.107 0.000 2.389 127 G HA2 0.500 4.457 3.960 -0.005 0.000 0.317 127 G HA3 0.500 4.457 3.960 -0.005 0.000 0.317 127 G C -0.578 174.565 174.900 0.404 0.000 1.137 127 G CA -0.345 44.945 45.100 0.317 0.000 0.870 127 G HN 0.597 nan 8.290 nan 0.000 0.496 128 T N -1.209 113.636 114.554 0.484 0.000 2.906 128 T HA 0.474 4.821 4.350 -0.005 0.000 0.295 128 T C 0.499 175.373 174.700 0.289 0.000 1.075 128 T CA -0.964 61.385 62.100 0.415 0.000 1.005 128 T CB 2.438 71.639 68.868 0.556 0.000 1.136 128 T HN 0.238 nan 8.240 nan 0.000 0.498 129 K N 0.674 121.201 120.400 0.212 0.000 2.314 129 K HA 0.151 4.468 4.320 -0.005 0.000 0.198 129 K C 0.586 177.224 176.600 0.063 0.000 1.045 129 K CA 0.459 56.794 56.287 0.080 0.000 0.988 129 K CB 0.075 32.614 32.500 0.065 0.000 0.783 129 K HN 0.667 nan 8.250 nan 0.000 0.484 130 T N 2.055 116.681 114.554 0.120 0.000 2.845 130 T HA 0.217 4.564 4.350 -0.005 0.000 0.288 130 T C 0.028 174.728 174.700 0.000 0.000 0.980 130 T CA -0.494 61.606 62.100 0.000 0.000 1.071 130 T CB 1.453 70.262 68.868 -0.098 0.000 0.941 130 T HN -0.039 nan 8.240 nan 0.000 0.487 131 R N 2.265 122.705 120.500 -0.099 0.000 2.298 131 R HA 0.396 4.733 4.340 -0.005 0.000 0.310 131 R C -1.498 174.664 176.300 -0.229 0.000 1.068 131 R CA -0.211 55.853 56.100 -0.060 0.000 0.957 131 R CB -0.357 29.909 30.300 -0.057 0.000 1.003 131 R HN 0.445 nan 8.270 nan 0.000 0.454 132 F N 2.854 122.821 119.950 0.028 0.000 2.458 132 F HA 0.414 4.935 4.527 -0.009 0.000 0.330 132 F C 0.376 176.285 175.800 0.182 0.000 1.082 132 F CA -0.262 57.807 58.000 0.115 0.000 0.995 132 F CB 1.681 40.888 39.000 0.344 0.000 1.170 132 F HN 0.516 nan 8.300 nan 0.000 0.478 133 H N 1.093 120.356 119.070 0.321 0.000 2.538 133 H HA 0.233 4.785 4.556 -0.007 0.000 0.353 133 H C -1.548 173.970 175.328 0.317 0.000 1.109 133 H CA -1.004 55.194 56.048 0.249 0.000 1.192 133 H CB 2.013 31.866 29.762 0.153 0.000 1.555 133 H HN 0.548 nan 8.280 nan 0.000 0.518 134 Y N 2.332 122.789 120.300 0.262 0.000 2.320 134 Y HA 0.046 4.609 4.550 0.021 0.000 0.334 134 Y C 1.373 177.348 175.900 0.125 0.000 1.055 134 Y CA -0.951 57.258 58.100 0.181 0.000 1.143 134 Y CB 1.241 39.791 38.460 0.149 0.000 1.193 134 Y HN 0.754 nan 8.280 nan 0.000 0.477 135 T N 0.846 115.222 114.554 -0.297 0.000 3.051 135 T HA 0.144 4.491 4.350 -0.005 0.000 0.269 135 T C 1.382 175.757 174.700 -0.541 0.000 1.127 135 T CA 0.902 62.806 62.100 -0.326 0.000 1.107 135 T CB -0.578 68.169 68.868 -0.201 0.000 0.898 135 T HN 1.494 nan 8.240 nan 0.000 0.517 136 G N 0.319 108.392 108.800 -1.212 0.000 2.176 136 G HA2 0.199 4.155 3.960 -0.005 0.000 0.232 136 G HA3 0.199 4.155 3.960 -0.005 0.000 0.232 136 G C 0.149 174.770 174.900 -0.465 0.000 0.986 136 G CA -0.351 44.338 45.100 -0.685 0.000 0.643 136 G HN 1.507 nan 8.290 nan 0.000 0.522 137 A N -1.185 121.269 122.820 -0.610 0.000 2.605 137 A HA 1.088 5.405 4.320 -0.005 0.000 0.294 137 A C 0.778 178.381 177.584 0.032 0.000 1.062 137 A CA 1.142 53.126 52.037 -0.089 0.000 0.682 137 A CB 0.944 19.905 19.000 -0.065 0.000 1.278 137 A HN 2.473 nan 8.150 nan 0.000 0.410 138 G N -0.095 108.803 108.800 0.164 0.000 2.699 138 G HA2 0.367 4.324 3.960 -0.005 0.000 0.686 138 G HA3 0.367 4.324 3.960 -0.005 0.000 0.686 138 G C -0.111 174.929 174.900 0.233 0.000 1.301 138 G CA -0.193 45.001 45.100 0.157 0.000 0.816 138 G HN 1.637 nan 8.290 nan 0.000 0.595 139 S N -1.522 114.257 115.700 0.133 0.000 2.645 139 S HA 0.727 5.194 4.470 -0.005 0.000 0.266 139 S C 0.346 175.002 174.600 0.092 0.000 1.258 139 S CA -0.182 58.077 58.200 0.098 0.000 0.990 139 S CB 1.682 64.903 63.200 0.035 0.000 0.967 139 S HN 1.246 nan 8.310 nan 0.000 0.556 140 V N 1.451 121.394 119.914 0.049 0.000 2.789 140 V HA 0.648 4.765 4.120 -0.005 0.000 0.311 140 V C -0.233 175.795 176.094 -0.110 0.000 1.073 140 V CA -0.733 61.546 62.300 -0.035 0.000 0.921 140 V CB 2.027 33.809 31.823 -0.069 0.000 1.009 140 V HN 0.804 nan 8.190 nan 0.000 0.426 141 R N 1.843 122.183 120.500 -0.267 0.000 2.698 141 R HA 0.505 4.842 4.340 -0.005 0.000 0.275 141 R C -0.784 175.248 176.300 -0.447 0.000 1.001 141 R CA -0.518 55.419 56.100 -0.271 0.000 0.896 141 R CB 1.698 31.913 30.300 -0.142 0.000 1.218 141 R HN 0.540 nan 8.270 nan 0.000 0.462 142 F N 0.831 120.778 119.950 -0.005 0.000 2.582 142 F HA 0.264 4.790 4.527 -0.003 0.000 0.290 142 F C 1.866 177.657 175.800 -0.015 0.000 1.115 142 F CA 1.032 59.017 58.000 -0.024 0.000 1.445 142 F CB 0.630 39.584 39.000 -0.077 0.000 1.126 142 F HN 0.962 nan 8.300 nan 0.000 0.574 143 G N 0.216 109.066 108.800 0.083 0.000 3.444 143 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.222 143 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.222 143 G C 0.561 175.473 174.900 0.020 0.000 1.358 143 G CA 0.320 45.444 45.100 0.040 0.000 0.880 143 G HN 0.496 nan 8.290 nan 0.000 0.555 144 Q N 0.610 120.461 119.800 0.086 0.000 2.368 144 Q HA 0.640 4.977 4.340 -0.005 0.000 0.237 144 Q C -0.088 175.940 176.000 0.047 0.000 0.987 144 Q CA -0.734 55.119 55.803 0.084 0.000 0.896 144 Q CB 0.675 29.482 28.738 0.115 0.000 1.241 144 Q HN 0.323 nan 8.270 nan 0.000 0.485 145 F N 1.054 121.002 119.950 -0.003 0.000 2.490 145 F HA 0.219 4.743 4.527 -0.005 0.000 0.336 145 F C 0.731 176.538 175.800 0.012 0.000 1.178 145 F CA 0.503 58.460 58.000 -0.071 0.000 1.301 145 F CB 1.046 39.907 39.000 -0.231 0.000 1.175 145 F HN 0.685 nan 8.300 nan 0.000 0.593 146 T N -1.506 113.135 114.554 0.145 0.000 2.903 146 T HA 0.551 4.898 4.350 -0.005 0.000 0.299 146 T C -0.528 174.227 174.700 0.091 0.000 1.093 146 T CA -0.995 61.132 62.100 0.045 0.000 1.002 146 T CB 1.666 70.359 68.868 -0.292 0.000 1.127 146 T HN 0.541 nan 8.240 nan 0.000 0.488 147 S N 0.661 116.417 115.700 0.094 0.000 2.730 147 S HA 0.913 5.380 4.470 -0.005 0.000 0.284 147 S C -0.363 174.186 174.600 -0.084 0.000 1.153 147 S CA -0.058 58.188 58.200 0.077 0.000 0.995 147 S CB 0.582 63.844 63.200 0.103 0.000 1.058 147 S HN 1.562 nan 8.310 nan 0.000 0.552 148 S N 0.485 116.140 115.700 -0.075 0.000 2.615 148 S HA 0.646 5.112 4.470 -0.005 0.000 0.268 148 S C -1.059 173.515 174.600 -0.042 0.000 1.146 148 S CA -0.750 57.390 58.200 -0.100 0.000 0.818 148 S CB 1.101 64.244 63.200 -0.095 0.000 1.111 148 S HN 0.755 nan 8.310 nan 0.000 0.465 149 S N -0.372 115.328 115.700 -0.000 0.000 2.548 149 S HA 0.603 5.070 4.470 -0.005 0.000 0.286 149 S C 0.470 175.158 174.600 0.147 0.000 1.098 149 S CA -0.989 57.253 58.200 0.070 0.000 0.930 149 S CB 1.135 64.367 63.200 0.053 0.000 1.070 149 S HN 0.717 nan 8.310 nan 0.000 0.480 150 L N 2.195 123.509 121.223 0.152 0.000 2.291 150 L HA 0.125 4.462 4.340 -0.005 0.000 0.214 150 L C 1.239 178.242 176.870 0.221 0.000 1.120 150 L CA 0.540 55.478 54.840 0.164 0.000 0.799 150 L CB -0.117 42.006 42.059 0.108 0.000 0.925 150 L HN 0.545 nan 8.230 nan 0.000 0.446 151 S N -0.105 115.688 115.700 0.154 0.000 2.438 151 S HA 0.115 4.582 4.470 -0.005 0.000 0.293 151 S C 0.943 175.490 174.600 -0.088 0.000 1.141 151 S CA -0.631 57.598 58.200 0.049 0.000 1.080 151 S CB 1.305 64.531 63.200 0.043 0.000 0.978 151 S HN 0.144 nan 8.310 nan 0.000 0.479 152 K N 4.186 124.340 120.400 -0.410 0.000 2.211 152 K HA -0.034 4.283 4.320 -0.005 0.000 0.203 152 K C 1.996 178.379 176.600 -0.362 0.000 1.050 152 K CA 1.137 56.950 56.287 -0.791 0.000 0.945 152 K CB -0.051 31.774 32.500 -1.125 0.000 0.732 152 K HN 0.652 nan 8.250 nan 0.000 0.451 153 K N 0.205 120.482 120.400 -0.206 0.000 2.057 153 K HA -0.099 4.217 4.320 -0.005 0.000 0.206 153 K C 1.788 178.373 176.600 -0.026 0.000 1.050 153 K CA 1.221 57.446 56.287 -0.103 0.000 0.935 153 K CB 0.080 32.547 32.500 -0.054 0.000 0.715 153 K HN -0.027 nan 8.250 nan 0.000 0.439 154 V N 1.347 121.269 119.914 0.013 0.000 2.295 154 V HA -0.252 3.864 4.120 -0.005 0.000 0.246 154 V C 2.409 178.609 176.094 0.175 0.000 1.049 154 V CA 2.041 64.412 62.300 0.118 0.000 1.024 154 V CB -0.675 31.223 31.823 0.124 0.000 0.648 154 V HN 0.505 nan 8.190 nan 0.000 0.447 155 A N -1.100 121.742 122.820 0.037 0.000 1.972 155 A HA -0.248 4.069 4.320 -0.005 0.000 0.219 155 A C 2.039 179.646 177.584 0.038 0.000 1.169 155 A CA 1.643 53.688 52.037 0.013 0.000 0.635 155 A CB -0.366 18.607 19.000 -0.045 0.000 0.810 155 A HN 0.657 nan 8.150 nan 0.000 0.446 156 Q N 0.475 120.224 119.800 -0.086 0.000 2.280 156 Q HA 0.096 4.433 4.340 -0.005 0.000 0.201 156 Q C 0.317 176.395 176.000 0.130 0.000 0.890 156 Q CA 0.191 55.892 55.803 -0.170 0.000 0.947 156 Q CB 0.176 28.672 28.738 -0.402 0.000 1.081 156 Q HN 0.745 nan 8.270 nan 0.000 0.502 157 S N -0.495 115.315 115.700 0.184 0.000 2.593 157 S HA 0.039 4.506 4.470 -0.005 0.000 0.269 157 S C 0.969 175.665 174.600 0.160 0.000 1.334 157 S CA -0.471 57.821 58.200 0.153 0.000 1.015 157 S CB 1.146 64.423 63.200 0.129 0.000 0.912 157 S HN 0.227 nan 8.310 nan 0.000 0.541 158 Q N 0.384 120.235 119.800 0.084 0.000 2.308 158 Q HA -0.223 4.114 4.340 -0.005 0.000 0.209 158 Q C 2.044 178.023 176.000 -0.035 0.000 0.985 158 Q CA 1.750 57.582 55.803 0.049 0.000 0.881 158 Q CB -0.216 28.532 28.738 0.017 0.000 0.917 158 Q HN 0.958 nan 8.270 nan 0.000 0.443 159 E N -0.194 119.903 120.200 -0.172 0.000 2.110 159 E HA -0.181 4.165 4.350 -0.005 0.000 0.193 159 E C 0.883 177.205 176.600 -0.463 0.000 0.988 159 E CA 1.086 57.223 56.400 -0.439 0.000 0.804 159 E CB 0.143 29.351 29.700 -0.820 0.000 0.745 159 E HN 0.332 nan 8.360 nan 0.000 0.458 160 F N -1.345 118.679 119.950 0.123 0.000 2.680 160 F HA 0.273 4.796 4.527 -0.006 0.000 0.290 160 F C 0.532 176.472 175.800 0.233 0.000 1.114 160 F CA -0.291 57.803 58.000 0.157 0.000 1.333 160 F CB 0.330 39.422 39.000 0.154 0.000 1.091 160 F HN -0.080 nan 8.300 nan 0.000 0.606 161 F N 0.029 120.113 119.950 0.223 0.000 2.538 161 F HA 0.653 5.176 4.527 -0.007 0.000 0.325 161 F C -0.162 175.708 175.800 0.117 0.000 1.066 161 F CA -0.920 57.177 58.000 0.162 0.000 0.946 161 F CB 1.615 40.699 39.000 0.141 0.000 1.199 161 F HN -0.269 nan 8.300 nan 0.000 0.473 162 S N 2.782 117.934 115.700 -0.914 0.000 2.541 162 S HA 0.264 4.731 4.470 -0.005 0.000 0.271 162 S C -0.178 173.807 174.600 -1.026 0.000 1.133 162 S CA -0.785 57.045 58.200 -0.616 0.000 0.876 162 S CB 1.341 64.421 63.200 -0.200 0.000 1.105 162 S HN 0.738 nan 8.310 nan 0.000 0.470 163 D N 1.675 121.825 120.400 -0.417 0.000 2.263 163 D HA -0.084 4.552 4.640 -0.005 0.000 0.208 163 D C 0.794 176.973 176.300 -0.201 0.000 0.971 163 D CA 1.471 55.324 54.000 -0.246 0.000 0.867 163 D CB -0.135 40.637 40.800 -0.046 0.000 0.929 163 D HN 0.692 nan 8.370 nan 0.000 0.492 164 H N -0.476 118.506 119.070 -0.147 0.000 2.547 164 H HA 0.261 4.813 4.556 -0.006 0.000 0.266 164 H C 1.490 176.768 175.328 -0.083 0.000 0.988 164 H CA 0.504 56.523 56.048 -0.048 0.000 1.147 164 H CB 0.103 29.840 29.762 -0.043 0.000 1.365 164 H HN 0.046 nan 8.280 nan 0.000 0.589 165 G N -0.769 107.962 108.800 -0.115 0.000 2.849 165 G HA2 0.427 4.384 3.960 -0.005 0.000 0.174 165 G HA3 0.427 4.384 3.960 -0.005 0.000 0.174 165 G C -0.491 174.417 174.900 0.014 0.000 1.370 165 G CA -0.413 44.653 45.100 -0.058 0.000 1.040 165 G HN 0.220 nan 8.290 nan 0.000 0.582 166 T N -0.220 114.427 114.554 0.154 0.000 2.909 166 T HA 0.474 4.821 4.350 -0.005 0.000 0.299 166 T C -1.484 173.336 174.700 0.200 0.000 1.073 166 T CA -0.251 61.913 62.100 0.108 0.000 0.999 166 T CB 1.948 70.779 68.868 -0.062 0.000 1.098 166 T HN 0.441 nan 8.240 nan 0.000 0.477 167 L N 3.109 124.343 121.223 0.019 0.000 2.305 167 L HA 0.703 5.040 4.340 -0.005 0.000 0.284 167 L C -1.632 175.071 176.870 -0.279 0.000 1.013 167 L CA -0.463 54.329 54.840 -0.080 0.000 0.819 167 L CB 0.247 42.159 42.059 -0.244 0.000 1.227 167 L HN 0.543 nan 8.230 nan 0.000 0.417 168 F N 5.858 125.738 119.950 -0.116 0.000 2.410 168 F HA 0.493 5.015 4.527 -0.008 0.000 0.349 168 F C 0.248 175.884 175.800 -0.274 0.000 1.117 168 F CA -0.286 57.588 58.000 -0.211 0.000 1.104 168 F CB 1.113 39.976 39.000 -0.228 0.000 1.122 168 F HN 0.275 nan 8.300 nan 0.000 0.483 169 I N 5.800 126.197 120.570 -0.288 0.000 2.328 169 I HA 0.384 4.550 4.170 -0.005 0.000 0.287 169 I C -0.586 175.336 176.117 -0.325 0.000 1.012 169 I CA -0.311 60.733 61.300 -0.427 0.000 1.195 169 I CB 0.881 38.408 38.000 -0.788 0.000 1.350 169 I HN 0.428 nan 8.210 nan 0.000 0.464 170 I N 6.237 126.607 120.570 -0.333 0.000 2.509 170 I HA 0.377 4.544 4.170 -0.005 0.000 0.293 170 I C -0.239 175.780 176.117 -0.164 0.000 1.020 170 I CA -0.790 60.359 61.300 -0.251 0.000 1.088 170 I CB 2.205 40.043 38.000 -0.271 0.000 1.267 170 I HN 0.455 nan 8.210 nan 0.000 0.430 171 K N 4.094 124.465 120.400 -0.049 0.000 2.316 171 K HA 0.449 4.766 4.320 -0.005 0.000 0.267 171 K C -0.811 175.867 176.600 0.131 0.000 1.025 171 K CA -0.210 56.091 56.287 0.022 0.000 0.896 171 K CB 1.460 33.985 32.500 0.042 0.000 1.124 171 K HN 0.686 nan 8.250 nan 0.000 0.451 172 T N 2.334 116.959 114.554 0.119 0.000 2.855 172 T HA 0.347 4.694 4.350 -0.005 0.000 0.281 172 T C 0.112 174.880 174.700 0.113 0.000 1.007 172 T CA -0.664 61.532 62.100 0.159 0.000 1.009 172 T CB 0.894 69.839 68.868 0.129 0.000 0.983 172 T HN 0.783 nan 8.240 nan 0.000 0.455 173 c N 3.888 122.530 118.600 0.071 0.000 3.491 173 c HA 0.417 4.983 4.570 -0.005 0.000 0.298 173 c C 1.782 175.898 174.090 0.043 0.000 1.424 173 c CA -0.369 55.991 56.329 0.051 0.000 1.772 173 c CB -0.907 41.615 42.510 0.019 0.000 2.447 173 c HN 0.828 nan 8.230 nan 0.000 0.670 174 L N 0.400 121.633 121.223 0.018 0.000 2.731 174 L HA 0.288 4.625 4.340 -0.005 0.000 0.240 174 L C 1.498 178.361 176.870 -0.011 0.000 1.120 174 L CA 0.175 55.011 54.840 -0.007 0.000 0.913 174 L CB -0.164 41.849 42.059 -0.077 0.000 1.213 174 L HN 0.384 nan 8.230 nan 0.000 0.515 175 G N 0.480 109.289 108.800 0.016 0.000 2.544 175 G HA2 0.381 4.338 3.960 -0.005 0.000 0.242 175 G HA3 0.381 4.338 3.960 -0.005 0.000 0.242 175 G C -0.696 174.197 174.900 -0.011 0.000 1.247 175 G CA -0.056 45.035 45.100 -0.015 0.000 0.840 175 G HN -0.123 nan 8.290 nan 0.000 0.578 176 V N 1.949 121.833 119.914 -0.050 0.000 2.540 176 V HA 0.208 4.325 4.120 -0.005 0.000 0.302 176 V C -0.816 175.261 176.094 -0.029 0.000 1.035 176 V CA -0.942 61.345 62.300 -0.023 0.000 0.873 176 V CB 1.672 33.483 31.823 -0.021 0.000 0.992 176 V HN 0.680 nan 8.190 nan 0.000 0.428 177 Y N 6.355 126.556 120.300 -0.164 0.000 2.537 177 Y HA 0.337 4.884 4.550 -0.006 0.000 0.339 177 Y C 0.852 176.790 175.900 0.064 0.000 1.066 177 Y CA -0.800 57.239 58.100 -0.101 0.000 1.357 177 Y CB 0.681 39.128 38.460 -0.022 0.000 1.175 177 Y HN 0.633 nan 8.280 nan 0.000 0.525 178 I N 3.302 123.822 120.570 -0.083 0.000 3.762 178 I HA 0.295 4.462 4.170 -0.005 0.000 0.333 178 I C 1.479 177.569 176.117 -0.046 0.000 1.566 178 I CA -0.332 60.992 61.300 0.039 0.000 1.129 178 I CB 0.214 38.255 38.000 0.069 0.000 1.218 178 I HN 0.490 nan 8.210 nan 0.000 0.456 179 K N 1.900 122.019 120.400 -0.468 0.000 2.160 179 K HA -0.144 4.173 4.320 -0.005 0.000 0.206 179 K C 1.177 177.666 176.600 -0.185 0.000 1.047 179 K CA 1.636 57.717 56.287 -0.344 0.000 0.930 179 K CB 0.188 32.351 32.500 -0.562 0.000 0.720 179 K HN 0.413 nan 8.250 nan 0.000 0.450 180 E N -0.331 119.744 120.200 -0.209 0.000 2.476 180 E HA -0.020 4.327 4.350 -0.005 0.000 0.191 180 E C -0.377 175.921 176.600 -0.503 0.000 1.064 180 E CA 0.357 56.557 56.400 -0.333 0.000 0.866 180 E CB 0.214 29.643 29.700 -0.452 0.000 0.952 180 E HN 0.310 nan 8.360 nan 0.000 0.492 181 F N -0.135 119.823 119.950 0.013 0.000 2.619 181 F HA 0.253 4.777 4.527 -0.005 0.000 0.382 181 F C 0.284 176.065 175.800 -0.031 0.000 1.466 181 F CA -0.482 57.555 58.000 0.062 0.000 1.137 181 F CB 0.954 39.986 39.000 0.052 0.000 1.205 181 F HN -0.265 nan 8.300 nan 0.000 0.525 182 S N -0.918 114.816 115.700 0.057 0.000 2.588 182 S HA 0.505 4.972 4.470 -0.005 0.000 0.275 182 S C 0.308 174.895 174.600 -0.021 0.000 1.130 182 S CA -0.390 57.821 58.200 0.018 0.000 0.855 182 S CB 0.774 64.023 63.200 0.080 0.000 1.116 182 S HN 0.124 nan 8.310 nan 0.000 0.472 183 F N 1.939 121.931 119.950 0.069 0.000 2.407 183 F HA 0.319 4.842 4.527 -0.006 0.000 0.299 183 F C 1.453 177.277 175.800 0.039 0.000 1.097 183 F CA 0.747 58.775 58.000 0.046 0.000 1.422 183 F CB 0.218 39.242 39.000 0.040 0.000 1.067 183 F HN 0.335 nan 8.300 nan 0.000 0.539 184 R N -0.432 120.204 120.500 0.226 0.000 2.513 184 R HA 0.197 4.534 4.340 -0.005 0.000 0.283 184 R C -2.209 174.153 176.300 0.103 0.000 1.535 184 R CA -1.380 54.809 56.100 0.149 0.000 1.315 184 R CB 0.778 31.171 30.300 0.154 0.000 1.163 184 R HN -0.070 nan 8.270 nan 0.000 0.573 185 P HA -0.245 nan 4.420 nan 0.000 0.216 185 P C 0.732 178.068 177.300 0.059 0.000 1.150 185 P CA 1.341 64.461 63.100 0.033 0.000 0.843 185 P CB 0.193 31.900 31.700 0.011 0.000 0.787 186 D N -0.891 119.552 120.400 0.071 0.000 2.311 186 D HA -0.207 4.430 4.640 -0.005 0.000 0.212 186 D C 1.422 177.784 176.300 0.103 0.000 0.972 186 D CA 0.869 54.917 54.000 0.081 0.000 0.887 186 D CB -0.681 40.162 40.800 0.071 0.000 0.915 186 D HN 0.239 nan 8.370 nan 0.000 0.497 187 Q N 0.148 120.018 119.800 0.117 0.000 2.436 187 Q HA -0.062 4.275 4.340 -0.005 0.000 0.209 187 Q C 0.058 176.138 176.000 0.132 0.000 0.965 187 Q CA 0.334 56.221 55.803 0.141 0.000 0.910 187 Q CB -0.025 28.812 28.738 0.165 0.000 0.980 187 Q HN 0.332 nan 8.270 nan 0.000 0.491 188 E N 1.135 121.419 120.200 0.140 0.000 2.228 188 E HA -0.195 4.152 4.350 -0.005 0.000 0.213 188 E C -0.920 175.810 176.600 0.217 0.000 1.282 188 E CA 0.684 57.217 56.400 0.221 0.000 0.707 188 E CB -1.675 28.157 29.700 0.220 0.000 1.150 188 E HN 0.534 nan 8.360 nan 0.000 0.362 189 E N -0.457 119.824 120.200 0.135 0.000 2.360 189 E HA 0.323 4.670 4.350 -0.005 0.000 0.269 189 E C -0.031 176.643 176.600 0.124 0.000 1.022 189 E CA -0.161 56.303 56.400 0.107 0.000 0.887 189 E CB 1.245 31.000 29.700 0.091 0.000 0.990 189 E HN -0.048 nan 8.360 nan 0.000 0.426 190 V N 4.270 124.228 119.914 0.073 0.000 2.443 190 V HA 0.164 4.280 4.120 -0.005 0.000 0.293 190 V C -0.780 175.311 176.094 -0.005 0.000 1.021 190 V CA -0.817 61.488 62.300 0.009 0.000 0.848 190 V CB 1.401 33.168 31.823 -0.094 0.000 0.998 190 V HN 0.479 nan 8.190 nan 0.000 0.424 191 L N 7.280 128.497 121.223 -0.009 0.000 2.290 191 L HA 0.579 4.916 4.340 -0.005 0.000 0.284 191 L C -0.425 176.432 176.870 -0.021 0.000 1.078 191 L CA 0.561 55.397 54.840 -0.007 0.000 0.815 191 L CB 0.643 42.669 42.059 -0.054 0.000 1.162 191 L HN 0.518 nan 8.230 nan 0.000 0.435 192 I N 7.587 128.150 120.570 -0.012 0.000 2.406 192 I HA 0.423 4.590 4.170 -0.005 0.000 0.290 192 I C -2.108 173.914 176.117 -0.158 0.000 0.999 192 I CA -1.965 59.295 61.300 -0.066 0.000 1.124 192 I CB 1.822 39.801 38.000 -0.035 0.000 1.289 192 I HN 0.537 nan 8.210 nan 0.000 0.441 193 P HA 0.071 nan 4.420 nan 0.000 0.274 193 P C 0.707 177.549 177.300 -0.763 0.000 1.231 193 P CA -0.163 62.414 63.100 -0.872 0.000 0.790 193 P CB 1.068 31.946 31.700 -1.371 0.000 0.951 194 G N 1.012 109.348 108.800 -0.773 0.000 2.679 194 G HA2 -0.192 3.764 3.960 -0.005 0.000 0.212 194 G HA3 -0.192 3.764 3.960 -0.005 0.000 0.212 194 G C 0.785 175.542 174.900 -0.238 0.000 1.137 194 G CA 0.209 45.101 45.100 -0.347 0.000 0.787 194 G HN 0.651 nan 8.290 nan 0.000 0.534 195 Y N -0.445 119.715 120.300 -0.234 0.000 2.461 195 Y HA 0.458 5.004 4.550 -0.006 0.000 0.277 195 Y C 0.776 176.554 175.900 -0.203 0.000 1.182 195 Y CA -1.333 56.647 58.100 -0.200 0.000 1.276 195 Y CB -0.307 38.033 38.460 -0.201 0.000 1.087 195 Y HN 0.160 nan 8.280 nan 0.000 0.519 196 E N 1.594 121.606 120.200 -0.314 0.000 2.289 196 E HA 0.424 4.771 4.350 -0.005 0.000 0.278 196 E C -1.202 175.112 176.600 -0.478 0.000 1.032 196 E CA -0.518 55.670 56.400 -0.354 0.000 0.854 196 E CB 1.000 30.455 29.700 -0.409 0.000 1.046 196 E HN 0.141 nan 8.360 nan 0.000 0.409 197 V N 5.457 125.088 119.914 -0.473 0.000 2.495 197 V HA 0.242 4.358 4.120 -0.005 0.000 0.298 197 V C -1.105 174.653 176.094 -0.560 0.000 1.031 197 V CA -0.720 61.319 62.300 -0.435 0.000 0.871 197 V CB 1.069 32.773 31.823 -0.198 0.000 0.988 197 V HN 0.597 nan 8.190 nan 0.000 0.432 198 Y N 3.318 123.583 120.300 -0.059 0.000 2.367 198 Y HA 0.347 4.893 4.550 -0.007 0.000 0.342 198 Y C 1.240 177.119 175.900 -0.036 0.000 0.979 198 Y CA -0.432 57.642 58.100 -0.043 0.000 1.161 198 Y CB 1.190 39.621 38.460 -0.049 0.000 1.155 198 Y HN 0.621 nan 8.280 nan 0.000 0.503 199 Q N 1.835 121.678 119.800 0.072 0.000 2.408 199 Q HA 0.038 4.375 4.340 -0.005 0.000 0.205 199 Q C 0.224 176.265 176.000 0.067 0.000 0.919 199 Q CA 0.396 56.230 55.803 0.052 0.000 0.932 199 Q CB 0.636 29.388 28.738 0.023 0.000 1.058 199 Q HN 0.424 nan 8.270 nan 0.000 0.517 200 K N 1.203 121.648 120.400 0.076 0.000 2.507 200 K HA 0.405 4.722 4.320 -0.005 0.000 0.253 200 K C -1.672 174.937 176.600 0.015 0.000 0.969 200 K CA -0.328 55.990 56.287 0.052 0.000 0.908 200 K CB 1.343 33.871 32.500 0.047 0.000 1.127 200 K HN -0.184 nan 8.250 nan 0.000 0.437 201 V N 4.214 124.090 119.914 -0.064 0.000 2.656 201 V HA 0.577 4.693 4.120 -0.005 0.000 0.307 201 V C -0.678 175.259 176.094 -0.262 0.000 1.051 201 V CA -0.923 61.192 62.300 -0.308 0.000 0.893 201 V CB 1.798 33.127 31.823 -0.823 0.000 0.999 201 V HN 0.761 nan 8.190 nan 0.000 0.426 202 R N 1.784 122.203 120.500 -0.136 0.000 2.564 202 R HA 0.567 4.904 4.340 -0.005 0.000 0.284 202 R C -0.924 175.467 176.300 0.152 0.000 1.031 202 R CA -0.360 55.768 56.100 0.048 0.000 0.904 202 R CB 2.089 32.388 30.300 -0.002 0.000 1.199 202 R HN 0.758 nan 8.270 nan 0.000 0.443 203 T N 3.476 118.162 114.554 0.220 0.000 2.856 203 T HA 0.171 4.518 4.350 -0.005 0.000 0.292 203 T C -0.648 174.158 174.700 0.175 0.000 0.980 203 T CA -0.105 62.123 62.100 0.212 0.000 1.091 203 T CB 1.174 70.171 68.868 0.216 0.000 0.936 203 T HN 0.502 nan 8.240 nan 0.000 0.503 204 Q N 1.906 121.830 119.800 0.206 0.000 2.323 204 Q HA 0.523 4.860 4.340 -0.005 0.000 0.271 204 Q C 0.490 176.569 176.000 0.132 0.000 1.048 204 Q CA -0.178 55.736 55.803 0.186 0.000 0.792 204 Q CB 1.294 30.249 28.738 0.360 0.000 1.280 204 Q HN 0.942 nan 8.270 nan 0.000 0.441 205 G N 2.492 111.363 108.800 0.119 0.000 2.564 205 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.273 205 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.273 205 G C -0.155 174.846 174.900 0.168 0.000 1.242 205 G CA 0.779 45.965 45.100 0.142 0.000 0.951 205 G HN 1.060 nan 8.290 nan 0.000 0.564 206 Y N 0.255 120.593 120.300 0.064 0.000 2.445 206 Y HA 0.460 5.005 4.550 -0.009 0.000 0.247 206 Y C 1.302 177.253 175.900 0.084 0.000 1.129 206 Y CA 0.534 58.670 58.100 0.060 0.000 1.251 206 Y CB 0.094 38.579 38.460 0.041 0.000 1.176 206 Y HN 0.655 nan 8.280 nan 0.000 0.522 207 N N -0.428 118.000 118.700 -0.454 0.000 2.301 207 N HA 0.152 4.888 4.740 -0.005 0.000 0.247 207 N C -1.099 174.306 175.510 -0.174 0.000 1.347 207 N CA -0.321 52.563 53.050 -0.275 0.000 0.844 207 N CB -0.133 38.124 38.487 -0.384 0.000 1.332 207 N HN 0.423 nan 8.380 nan 0.000 0.494 208 E N 0.671 120.785 120.200 -0.142 0.000 2.222 208 E HA 0.560 4.907 4.350 -0.005 0.000 0.267 208 E C -0.781 175.752 176.600 -0.113 0.000 0.884 208 E CA -0.669 55.635 56.400 -0.161 0.000 0.764 208 E CB 2.473 32.118 29.700 -0.092 0.000 1.169 208 E HN 0.136 nan 8.360 nan 0.000 0.413 209 I N 2.758 123.164 120.570 -0.273 0.000 2.499 209 I HA 0.325 4.492 4.170 -0.005 0.000 0.288 209 I C -1.163 174.860 176.117 -0.157 0.000 1.048 209 I CA -0.750 60.475 61.300 -0.126 0.000 1.062 209 I CB 1.206 39.082 38.000 -0.208 0.000 1.238 209 I HN 0.389 nan 8.210 nan 0.000 0.426 210 F N 6.310 126.213 119.950 -0.078 0.000 2.415 210 F HA 0.518 5.040 4.527 -0.008 0.000 0.348 210 F C -0.126 175.602 175.800 -0.120 0.000 1.119 210 F CA -0.497 57.457 58.000 -0.078 0.000 1.069 210 F CB 1.203 40.166 39.000 -0.062 0.000 1.124 210 F HN 0.106 nan 8.300 nan 0.000 0.472 211 L N 4.143 125.349 121.223 -0.028 0.000 2.319 211 L HA 0.503 4.839 4.340 -0.005 0.000 0.281 211 L C -0.672 176.167 176.870 -0.051 0.000 1.005 211 L CA -0.431 54.300 54.840 -0.182 0.000 0.828 211 L CB 1.399 43.049 42.059 -0.680 0.000 1.227 211 L HN 0.551 nan 8.230 nan 0.000 0.415 212 D N 0.438 120.897 120.400 0.098 0.000 2.732 212 D HA 0.342 4.979 4.640 -0.005 0.000 0.292 212 D C -0.289 176.114 176.300 0.173 0.000 1.135 212 D CA -0.374 53.709 54.000 0.139 0.000 1.071 212 D CB 2.301 43.152 40.800 0.086 0.000 1.457 212 D HN 0.331 nan 8.370 nan 0.000 0.547 213 S N 0.364 116.130 115.700 0.109 0.000 3.524 213 S HA -0.101 4.366 4.470 -0.005 0.000 0.377 213 S C -2.479 172.155 174.600 0.056 0.000 0.949 213 S CA 0.175 58.416 58.200 0.068 0.000 1.264 213 S CB -1.267 61.962 63.200 0.048 0.000 0.918 213 S HN 0.323 nan 8.310 nan 0.000 0.517 214 P HA 0.398 nan 4.420 nan 0.000 0.274 214 P C -0.311 176.931 177.300 -0.096 0.000 1.231 214 P CA -0.209 62.842 63.100 -0.081 0.000 0.790 214 P CB 0.795 32.481 31.700 -0.023 0.000 0.951 215 K N 0.376 120.679 120.400 -0.161 0.000 2.568 215 K HA 0.478 4.795 4.320 -0.005 0.000 0.273 215 K C -0.877 175.662 176.600 -0.102 0.000 0.951 215 K CA -1.200 55.029 56.287 -0.097 0.000 0.854 215 K CB 1.831 34.289 32.500 -0.070 0.000 1.424 215 K HN 0.278 nan 8.250 nan 0.000 0.427 216 R N 2.000 122.473 120.500 -0.045 0.000 2.390 216 R HA 0.230 4.567 4.340 -0.005 0.000 0.291 216 R C -1.080 175.204 176.300 -0.025 0.000 1.070 216 R CA -0.353 55.750 56.100 0.005 0.000 1.014 216 R CB 0.918 31.237 30.300 0.031 0.000 1.007 216 R HN 0.755 nan 8.270 nan 0.000 0.466 217 K N 3.544 123.933 120.400 -0.018 0.000 2.468 217 K HA 0.172 4.489 4.320 -0.005 0.000 0.252 217 K C -1.176 175.375 176.600 -0.081 0.000 0.932 217 K CA -0.796 55.458 56.287 -0.054 0.000 0.794 217 K CB 1.624 34.087 32.500 -0.061 0.000 1.241 217 K HN 0.546 nan 8.250 nan 0.000 0.428 218 K N 1.881 122.220 120.400 -0.102 0.000 2.524 218 K HA 0.026 4.343 4.320 -0.005 0.000 0.279 218 K C -0.535 175.979 176.600 -0.143 0.000 0.993 218 K CA 0.400 56.605 56.287 -0.137 0.000 1.030 218 K CB 0.516 32.947 32.500 -0.116 0.000 0.891 218 K HN 0.558 nan 8.250 nan 0.000 0.488 219 S N 2.594 118.180 115.700 -0.190 0.000 2.645 219 S HA 0.104 4.571 4.470 -0.005 0.000 0.266 219 S C 0.891 175.375 174.600 -0.192 0.000 1.258 219 S CA -0.991 57.098 58.200 -0.184 0.000 0.990 219 S CB 0.928 63.982 63.200 -0.243 0.000 0.967 219 S HN 0.672 nan 8.310 nan 0.000 0.556 220 N N -0.118 118.459 118.700 -0.205 0.000 2.300 220 N HA 0.021 4.758 4.740 -0.005 0.000 0.179 220 N C -0.518 174.718 175.510 -0.457 0.000 1.016 220 N CA 1.059 53.918 53.050 -0.319 0.000 0.876 220 N CB -0.102 38.170 38.487 -0.359 0.000 0.979 220 N HN 0.515 nan 8.380 nan 0.000 0.432 221 Y N 0.035 120.186 120.300 -0.248 0.000 2.409 221 Y HA 0.444 4.990 4.550 -0.006 0.000 0.339 221 Y C -0.080 175.601 175.900 -0.366 0.000 1.033 221 Y CA -1.061 56.865 58.100 -0.290 0.000 1.094 221 Y CB 1.414 39.631 38.460 -0.405 0.000 1.210 221 Y HN -0.153 nan 8.280 nan 0.000 0.456 222 N N 0.214 118.833 118.700 -0.134 0.000 2.478 222 N HA 0.288 5.025 4.740 -0.005 0.000 0.291 222 N C -1.239 174.187 175.510 -0.139 0.000 1.090 222 N CA -0.453 52.474 53.050 -0.206 0.000 0.911 222 N CB 0.977 39.364 38.487 -0.168 0.000 1.546 222 N HN 0.713 nan 8.380 nan 0.000 0.500 223 c N 2.730 121.231 118.600 -0.164 0.000 4.268 223 c HA -0.161 4.406 4.570 -0.005 0.000 0.299 223 c C 1.788 175.877 174.090 -0.001 0.000 1.429 223 c CA 0.255 56.583 56.329 -0.002 0.000 2.018 223 c CB -2.709 39.813 42.510 0.020 0.000 1.277 223 c HN 0.798 nan 8.230 nan 0.000 0.767 224 L N -0.099 121.088 121.223 -0.059 0.000 2.042 224 L HA -0.097 4.240 4.340 -0.005 0.000 0.210 224 L C 1.773 178.489 176.870 -0.257 0.000 1.076 224 L CA 2.291 57.018 54.840 -0.188 0.000 0.749 224 L CB -0.395 41.458 42.059 -0.343 0.000 0.893 224 L HN 0.574 nan 8.230 nan 0.000 0.432 225 Y N -0.919 119.475 120.300 0.157 0.000 2.571 225 Y HA 0.326 4.873 4.550 -0.005 0.000 0.275 225 Y C 1.443 177.371 175.900 0.046 0.000 1.179 225 Y CA -0.270 57.889 58.100 0.098 0.000 1.242 225 Y CB -0.916 37.607 38.460 0.105 0.000 1.126 225 Y HN 0.179 nan 8.280 nan 0.000 0.524 226 S N 0.000 115.781 115.700 0.136 0.000 2.498 226 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 226 S CA 0.000 58.233 58.200 0.055 0.000 1.107 226 S CB 0.000 63.226 63.200 0.044 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517